4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C27H28F3N3O — CID 130277967

About 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130277967) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130277967
• Molecular Formula: C27H28F3N3O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C27H28F3N3O/c1-16-24(17(2)34-32-16)21-12-23-25(31-13-21)22(19-4-6-20(7-5-19)26(28)29)15-33(23)14-18-8-10-27(3,30)11-9-18/h4-7,12-13,15,18,26H,8-11,14H2,1-3H3
• InChIKey: FJHYWOMPTMCGMH-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130277967) is 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(C)(F)CC3)c2c1.

What is the InChIKey of 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is FJHYWOMPTMCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-16-24(17(2)34-32-16)21-12-23-25(31-13-21)22(19-4-6-20(7-5-19)26(28)29)15-33(23)14-18-8-10-27(3,30)11-9-18/h4-7,12-13,15,18,26H,8-11,14H2,1-3H3.

What are the key properties of 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 467.54 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130277967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).